Information card for entry 7212169

Structure parameters

• Common name: Salicylamide
• Formula: C7 H7 N O2
• Calculated formula: C7 H7 N O2
• SMILES: NC(=O)c1c(O)cccc1
• Title of publication: High-pressure polymorphism in salicylamide
• Authors of publication: Johnstone, Russell D. L.; Lennie, Alistair R.; Parker, Stewart F.; Parsons, Simon; Pidcock, Elna; Richardson, Patricia R.; Warren, John E.; Wood, Peter A.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1065
• a: 12.8887 ± 0.0008 Å
• b: 4.97 ± 0.0003 Å
• c: 20.9607 ± 0.0019 Å
• α: 90°
• β: 91.546 ± 0.004°
• γ: 90°
• Cell volume: 1342.19 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections: 0.1382
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No